Gaussian 09 GINC-KIMIK2079 CBGUSER 000283764 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 260.20209999999986 0 1 AuxInfo=1/0/N:21,19,18,16,20,13,15,14,10,3,9,12,11,8,4,5,7,6,17,1,2/CRV:1.3,5.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,21.1/rA:43OO1CC3CC3C3C3C3C3C3C3CC3C3CC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s6;s6;s4s7;s4s8;s6;s7;s5;s11;s12s14;s8;s1s2s5;s11;s12;s13;s20;s3;s3;s5;s9;s10;s13;s13;s14;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s20;s1;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15341.inp" -scrdir="/scratch/" chk=000283764.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283764 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 13 14 14 15 16 16 16 18 18 18 19 19 19 20 20 21 21 17 41 17 4 5 22 23 9 10 13 17 24 7 8 11 9 12 10 16 25 26 14 18 15 19 20 27 28 15 29 30 31 32 33 34 35 36 37 38 39 21 40 42 43 1.3785 0.9935 1.2078 1.5063 1.5396 1.1094 1.1125 1.3732 1.4205 1.5398 1.5177 1.1238 1.4278 1.4446 1.4438 1.4292 1.4433 1.3809 1.4973 1.0924 1.0885 1.3797 1.4974 1.3744 1.496 1.5012 1.1112 1.1128 1.4164 1.0893 1.0887 1.0986 1.1004 1.1004 1.0999 1.0989 1.0999 1.1004 1.0999 1.0974 1.3312 1.095 1.0807 1.0798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 17 4 4 4 5 5 22 3 3 9 3 3 3 13 13 17 7 7 8 6 6 9 6 6 10 4 4 7 4 4 8 6 6 14 7 7 15 5 5 5 20 20 27 11 11 15 12 12 14 8 8 8 31 31 32 1 1 2 11 11 11 34 34 35 12 12 12 37 37 38 13 13 21 20 20 42 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 41 5 22 23 22 23 23 9 10 10 13 17 24 17 24 24 8 11 11 9 12 12 10 16 16 7 25 25 8 26 26 14 18 18 15 19 19 20 27 28 27 28 28 15 29 29 14 30 30 31 32 33 32 33 33 2 5 5 34 35 36 35 36 36 37 38 39 38 39 39 21 40 40 42 43 43 112.9634 111.4093 110.2183 110.2908 109.5955 109.9038 105.2426 120.9918 119.6756 119.332 111.4675 109.3081 109.1772 108.9341 109.2521 108.655 117.3243 117.7386 124.937 120.2177 120.593 119.1893 120.7403 123.0758 116.1837 121.0854 119.7498 119.1632 121.2983 118.4182 120.2834 120.1217 123.4157 116.4625 119.5606 120.6659 119.7733 112.7725 109.0241 110.1999 110.0838 109.4132 105.0631 121.668 120.4881 117.8439 120.3169 121.12 118.5631 112.5442 111.3438 111.3376 106.5835 106.602 108.1469 119.4974 109.5491 130.9496 111.3985 112.3362 111.4162 106.5399 108.3432 106.5275 111.5865 111.2281 112.5253 107.3966 106.8518 106.9542 122.9854 115.3747 121.6371 122.9992 124.1779 112.8229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 41 41 5 5 22 22 23 23 4 4 4 22 22 22 23 23 23 3 3 10 10 3 3 9 9 3 3 3 17 17 17 24 24 24 3 3 13 13 24 24 8 8 11 11 7 7 11 11 7 7 8 8 6 6 12 12 6 6 9 9 6 6 16 16 6 6 6 10 10 10 6 6 18 18 6 6 6 14 14 14 7 7 19 19 7 7 7 15 15 15 5 5 27 27 28 28 11 11 29 29 13 13 40 40 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 20 20 20 20 17 17 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 16 16 16 16 16 16 14 14 14 14 18 18 18 18 18 18 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 15 15 15 15 21 21 21 21 2 5 9 10 9 10 9 10 13 17 24 13 17 24 13 17 24 7 25 7 25 8 26 8 26 20 27 28 20 27 28 20 27 28 1 2 1 2 1 2 9 12 9 12 10 16 10 16 14 18 14 18 4 25 4 25 15 19 15 19 4 26 4 26 31 32 33 31 32 33 15 29 15 29 34 35 36 34 35 36 14 30 14 30 37 38 39 37 38 39 21 40 21 40 21 40 12 30 12 30 42 43 42 43 1.189 -179.4526 89.571 -90.1418 -148.539 31.7483 -32.7616 147.5256 170.4188 -69.1019 49.629 48.1688 168.6481 -72.6211 -67.0258 53.4535 172.1843 179.9677 -0.4949 -0.3186 179.2188 -179.9381 0.137 0.3444 -179.5805 -170.601 -48.0067 66.8136 68.7004 -168.7053 -53.8851 -49.8549 72.7394 -172.4404 143.3256 -37.4137 -94.6586 84.6021 24.2706 -156.4687 0.382 -179.5488 -179.6754 0.3938 -0.3595 179.493 179.7025 -0.445 -0.366 179.5487 179.5718 -0.5135 -0.0484 -179.5884 179.8833 0.3433 -0.1674 179.9971 179.9011 0.0656 0.0023 179.9258 -179.86 0.0635 -179.3458 -59.7422 61.0313 0.513 120.1165 -119.1099 0.112 -179.9254 -179.8085 0.154 61.3031 -179.2532 -59.8132 -118.7792 0.6644 120.1045 -0.0992 179.9711 179.7377 -0.1919 -56.1435 63.7658 -176.2496 124.0213 -116.0694 3.9153 162.6541 -17.9524 40.6552 -139.9512 -74.3209 105.0726 0.1281 -179.9405 -179.8355 0.096 179.2188 -0.663 -0.1376 179.9806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 234 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 73660 LenC2= 12685 LenP2D= 40081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.42D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00176 0.00281 0.00466 0.00662 0.00792 0.00802 0.00854 0.01404 0.01458 0.01501 0.01508 0.01604 0.01636 0.01717 0.01816 0.01937 0.01977 0.02002 0.02083 0.02102 0.02138 0.02190 0.02232 0.02626 0.03029 0.03251 0.03775 0.04039 0.04215 0.04440 0.04848 0.05381 0.05444 0.05690 0.06932 0.07039 0.07116 0.07244 0.07319 0.07358 0.09239 0.09479 0.12889 0.13065 0.14218 0.15680 0.15851 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16005 0.16013 0.16017 0.16046 0.16165 0.16184 0.16514 0.17228 0.21107 0.21917 0.22466 0.22512 0.23408 0.23480 0.24047 0.24447 0.24869 0.24992 0.25002 0.25026 0.25151 0.25768 0.28083 0.28832 0.31193 0.31568 0.32114 0.32336 0.32399 0.32498 0.32628 0.32658 0.32763 0.32832 0.33156 0.33617 0.33647 0.33665 0.33680 0.33723 0.33824 0.33922 0.34002 0.34237 0.34292 0.34370 0.34761 0.34897 0.34947 0.34990 0.35948 0.36341 0.37101 0.37883 0.38855 0.40113 0.41738 0.42801 0.47718 0.47769 0.48151 0.48960 0.49234 0.49420 0.59298 0.74435 0.94347 RFO step: Lambda=-8.74463431D-08. 1 2 3 0.00169067 0.00000238 0.00000000 0.00000170 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.64344 1.88392 2.36791 2.87213 2.95513 2.09260 2.08976 2.63384 2.69625 2.95359 2.87707 2.08539 2.76751 2.75665 2.75353 2.70863 2.73521 2.65091 2.88192 2.06824 2.07523 2.65073 2.88149 2.63588 2.87040 2.86074 2.09120 2.09650 2.68733 2.07223 2.07162 2.08497 2.08504 2.08648 2.08658 2.08531 2.08549 2.09134 2.09174 2.08439 2.56298 2.08052 2.07052 2.07412 1.90679 1.97928 1.92394 1.92583 1.86927 1.88393 1.87790 2.12271 2.10274 2.05749 1.92283 1.90380 1.91857 1.91775 1.91344 1.88708 2.04494 2.05765 2.18059 2.09659 2.11585 2.07075 2.08607 2.17851 2.01859 2.12836 2.07600 2.07880 2.15288 2.06518 2.06512 2.07100 2.18972 2.02247 2.06952 2.11901 2.09466 1.98597 1.88742 1.87704 1.91558 1.91914 1.87505 2.14401 2.06936 2.06982 2.10834 2.09172 2.08313 1.91319 1.96602 1.96321 1.87133 1.87104 1.87435 2.12664 1.95966 2.19687 1.96516 1.90985 1.96821 1.86997 1.87482 1.87093 1.95542 1.95203 1.92754 1.86642 1.88028 1.87852 2.17839 2.02736 2.07737 2.12340 2.12184 2.03795 0.03082 -3.11442 1.74910 -1.36853 -2.43849 0.72706 -0.36674 2.79881 3.08966 -1.08713 0.97915 0.96326 3.06965 -1.14724 -1.05432 1.05208 3.11837 -3.10940 0.02445 0.00883 -3.14051 3.11359 -0.03378 -0.00492 3.13090 -3.06592 -0.93283 1.08715 1.11926 -3.03083 -1.01085 -0.95235 1.18074 -3.08246 2.14181 -1.00362 -2.03187 1.10589 0.05589 -3.08953 -0.00284 3.13828 3.14046 -0.00161 0.00659 -3.12874 -3.13685 0.01101 0.00038 -3.13781 -3.13936 0.00564 -0.00503 -3.13886 3.13702 0.00319 0.00186 -3.13852 -3.14019 0.00261 -0.00287 -3.13870 3.13301 -0.00281 -3.12783 -1.04585 1.07553 0.01981 2.10180 -2.06001 0.00058 -3.14106 3.13910 -0.00255 1.07777 -3.12794 -1.04731 -2.06050 0.01697 2.09760 -0.00089 -3.14159 3.13951 -0.00119 -1.03250 1.06289 -3.12864 2.11032 -2.07748 0.01418 2.09926 -1.05417 -0.01821 3.11154 -2.07725 1.05251 -0.00034 3.14037 3.14130 -0.00118 3.13288 -0.00778 0.00344 -3.13722 -0.00003 -0.00002 0.00008 0.00002 0.00005 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00005 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00001 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00003 0.00005 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00003 -0.00002 0.00004 0.00003 0.00007 0.00004 0.00001 0.00000 -0.00004 -0.00007 0.00007 0.00004 -0.00005 0.00005 0.00000 0.00009 -0.00019 -0.00011 0.00017 0.00005 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00006 -0.00004 -0.00015 -0.00005 0.00009 0.00001 0.00007 0.00003 0.00004 -0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00003 -0.00004 0.00011 0.00000 0.00001 -0.00005 0.00018 -0.00004 -0.00014 0.00010 -0.00003 -0.00003 0.00003 -0.00006 0.00000 0.00007 0.00001 -0.00004 0.00002 -0.00004 -0.00001 0.00010 -0.00006 -0.00003 0.00000 0.00005 -0.00005 0.00008 0.00046 -0.00016 -0.00006 -0.00024 -0.00014 -0.00023 -0.00013 0.00002 0.00016 -0.00003 0.00006 0.00020 0.00001 0.00002 0.00016 -0.00003 0.00000 -0.00009 -0.00010 -0.00019 0.00006 0.00015 0.00015 0.00025 -0.00005 -0.00017 -0.00011 0.00002 -0.00010 -0.00003 -0.00010 -0.00022 -0.00015 -0.00209 -0.00169 -0.00199 -0.00160 -0.00184 -0.00144 0.00031 0.00041 0.00023 0.00033 -0.00026 -0.00058 -0.00017 -0.00049 -0.00030 -0.00044 -0.00040 -0.00053 -0.00014 -0.00005 -0.00024 -0.00014 -0.00013 -0.00017 -0.00003 -0.00007 0.00003 -0.00007 0.00032 0.00023 0.00032 0.00027 0.00026 0.00001 -0.00004 -0.00005 0.00009 0.00006 0.00021 0.00018 0.00008 0.00016 0.00011 -0.00005 0.00002 -0.00002 -0.00010 -0.00007 -0.00006 -0.00003 0.00027 0.00034 0.00030 0.00023 0.00030 0.00026 0.00037 0.00063 0.00053 0.00078 0.00044 0.00069 0.00012 0.00009 0.00015 0.00012 0.00066 0.00041 0.00040 0.00015 -0.00006 -0.00003 0.00009 0.00000 0.00024 0.00001 -0.00001 0.00004 -0.00002 -0.00014 0.00003 -0.00001 0.00009 0.00002 0.00000 0.00002 0.00003 0.00001 0.00004 -0.00002 -0.00001 0.00003 0.00005 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00005 0.00002 0.00003 0.00000 -0.00011 0.00017 -0.00003 0.00000 -0.00003 0.00001 -0.00015 0.00013 0.00002 0.00023 -0.00029 -0.00015 0.00005 0.00005 0.00011 0.00000 -0.00001 0.00001 -0.00004 -0.00001 0.00005 0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00028 0.00015 0.00008 0.00010 0.00003 -0.00007 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00007 0.00011 -0.00002 -0.00001 -0.00001 0.00013 0.00005 -0.00018 0.00011 0.00001 -0.00007 0.00000 -0.00001 -0.00004 0.00006 -0.00002 0.00001 0.00001 -0.00005 -0.00001 0.00023 -0.00010 -0.00012 -0.00009 0.00006 0.00003 -0.00007 0.00091 -0.00012 0.00016 -0.00008 0.00020 0.00002 0.00030 0.00092 0.00093 0.00081 0.00078 0.00080 0.00067 0.00078 0.00080 0.00067 0.00007 -0.00011 -0.00021 -0.00038 -0.00002 0.00013 0.00025 0.00040 0.00055 0.00060 0.00064 0.00073 0.00079 0.00082 0.00054 0.00060 0.00063 -0.00197 -0.00094 -0.00184 -0.00081 -0.00169 -0.00066 0.00044 0.00062 0.00006 0.00024 -0.00040 -0.00092 0.00001 -0.00052 -0.00030 -0.00038 -0.00071 -0.00079 -0.00014 0.00003 -0.00032 -0.00014 -0.00002 -0.00009 0.00016 0.00009 0.00007 -0.00009 0.00054 0.00039 0.00059 0.00052 0.00054 0.00009 0.00002 0.00004 0.00015 0.00011 0.00022 0.00018 -0.00009 -0.00001 -0.00010 -0.00017 -0.00009 -0.00018 -0.00014 -0.00012 -0.00007 -0.00005 0.00038 0.00043 0.00040 0.00031 0.00036 0.00033 0.00263 0.00277 0.00255 0.00269 0.00257 0.00270 0.00008 0.00006 0.00012 0.00010 0.00030 0.00017 0.00016 0.00003 2.64338 1.88390 2.36799 2.87213 2.95537 2.09260 2.08976 2.63388 2.69624 2.95345 2.87711 2.08538 2.76759 2.75667 2.75353 2.70865 2.73524 2.65092 2.88197 2.06822 2.07522 2.65076 2.88154 2.63589 2.87043 2.86076 2.09121 2.09652 2.68734 2.07223 2.07162 2.08498 2.08506 2.08646 2.08658 2.08533 2.08550 2.09134 2.09175 2.08441 2.56298 2.08057 2.07054 2.07415 1.90679 1.97918 1.92411 1.92580 1.86926 1.88390 1.87791 2.12256 2.10287 2.05751 1.92306 1.90351 1.91842 1.91779 1.91349 1.88719 2.04494 2.05764 2.18061 2.09654 2.11584 2.07080 2.08610 2.17848 2.01859 2.12838 2.07596 2.07881 2.15286 2.06520 2.06512 2.07101 2.18969 2.02248 2.06953 2.11902 2.09464 1.98569 1.88758 1.87712 1.91568 1.91917 1.87497 2.14402 2.06934 2.06983 2.10833 2.09169 2.08316 1.91319 1.96595 1.96332 1.87131 1.87102 1.87434 2.12677 1.95972 2.19670 1.96527 1.90986 1.96814 1.86998 1.87481 1.87089 1.95548 1.95201 1.92754 1.86643 1.88023 1.87851 2.17862 2.02726 2.07725 2.12331 2.12190 2.03797 0.03075 -3.11352 1.74898 -1.36837 -2.43857 0.72726 -0.36672 2.79911 3.09057 -1.08620 0.97996 0.96404 3.07045 -1.14658 -1.05353 1.05288 3.11904 -3.10933 0.02434 0.00863 -3.14089 3.11356 -0.03365 -0.00467 3.13130 -3.06537 -0.93223 1.08779 1.12000 -3.03005 -1.01003 -0.95180 1.18134 -3.08183 2.13984 -1.00456 -2.03371 1.10508 0.05420 -3.09019 -0.00240 3.13890 3.14052 -0.00136 0.00618 -3.12966 -3.13684 0.01050 0.00008 -3.13819 -3.14007 0.00484 -0.00517 -3.13883 3.13671 0.00305 0.00184 -3.13861 -3.14003 0.00270 -0.00281 -3.13878 3.13355 -0.00242 -3.12724 -1.04532 1.07607 0.01990 2.10182 -2.05998 0.00073 -3.14095 3.13932 -0.00236 1.07768 -3.12795 -1.04742 -2.06067 0.01689 2.09742 -0.00103 3.14148 3.13944 -0.00124 -1.03212 1.06332 -3.12823 2.11063 -2.07712 0.01451 2.10190 -1.05140 -0.01566 3.11423 -2.07468 1.05520 -0.00026 3.14042 3.14143 -0.00108 3.13318 -0.00762 0.00361 -3.13719 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000013 0.009695 0.001691 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.181205e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 13 14 14 15 16 16 16 18 18 18 19 19 19 20 20 21 21 17 41 17 4 5 22 23 9 10 13 17 24 7 8 11 9 12 10 16 25 26 14 18 15 19 20 27 28 15 29 30 31 32 33 34 35 36 37 38 39 21 40 42 43 1.3988 0.9969 1.253 1.5199 1.5638 1.1074 1.1059 1.3938 1.4268 1.563 1.5225 1.1035 1.4645 1.4588 1.4571 1.4333 1.4474 1.4028 1.525 1.0945 1.0982 1.4027 1.5248 1.3948 1.519 1.5138 1.1066 1.1094 1.4221 1.0966 1.0963 1.1033 1.1034 1.1041 1.1042 1.1035 1.1036 1.1067 1.1069 1.103 1.3563 1.101 1.0957 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 17 4 4 4 5 5 22 3 3 9 3 3 3 13 13 17 7 7 8 6 6 9 6 6 10 4 4 7 4 4 8 6 6 14 7 7 15 5 5 5 20 20 27 11 11 15 12 12 14 8 8 8 31 31 32 1 1 2 11 11 11 34 34 35 12 12 12 37 37 38 13 13 21 20 20 42 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 41 5 22 23 22 23 23 9 10 10 13 17 24 17 24 24 8 11 11 9 12 12 10 16 16 7 25 25 8 26 26 14 18 18 15 19 19 20 27 28 27 28 28 15 29 29 14 30 30 31 32 33 32 33 33 2 5 5 34 35 36 35 36 36 37 38 39 38 39 39 21 40 40 42 43 43 109.2513 113.4046 110.2337 110.3421 107.1011 107.9412 107.5956 121.6224 120.4782 117.8857 110.1698 109.0797 109.9261 109.8788 109.6322 108.1218 117.1664 117.8948 124.9388 120.1256 121.2294 118.645 119.5231 124.8192 115.6568 121.9462 118.9459 119.1065 123.3507 118.3261 118.3225 118.6595 125.4615 115.8788 118.5747 121.41 120.0152 113.7878 108.1415 107.5465 109.7548 109.9584 107.4323 122.8427 118.5655 118.5918 120.7989 119.8466 119.3544 109.6179 112.6447 112.4837 107.2191 107.2025 107.3921 121.8477 112.2805 125.8715 112.5952 109.4263 112.7701 107.1415 107.4193 107.1965 112.0371 111.8433 110.4396 106.9379 107.7322 107.6311 124.8126 116.1592 119.0248 121.6618 121.5725 116.7657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 41 41 5 5 22 22 23 23 4 4 4 22 22 22 23 23 23 3 3 10 10 3 3 9 9 3 3 3 17 17 17 24 24 24 3 3 13 13 24 24 8 8 11 11 7 7 11 11 7 7 8 8 6 6 12 12 6 6 9 9 6 6 16 16 6 6 6 10 10 10 6 6 18 18 6 6 6 14 14 14 7 7 19 19 7 7 7 15 15 15 5 5 27 27 28 28 11 11 29 29 13 13 40 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 20 20 20 17 17 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 16 16 16 16 16 16 14 14 14 14 18 18 18 18 18 18 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 15 15 15 15 21 21 21 2 5 9 10 9 10 9 10 13 17 24 13 17 24 13 17 24 7 25 7 25 8 26 8 26 20 27 28 20 27 28 20 27 28 1 2 1 2 1 2 9 12 9 12 10 16 10 16 14 18 14 18 4 25 4 25 15 19 15 19 4 26 4 26 31 32 33 31 32 33 15 29 15 29 34 35 36 34 35 36 14 30 14 30 37 38 39 37 38 39 21 40 21 40 21 40 12 30 12 30 42 43 42 1.7661 -178.4434 100.216 -78.4111 -139.7154 41.6575 -21.0129 160.3601 177.0243 -62.2881 56.1014 55.1906 175.8782 -65.7323 -60.4079 60.2797 178.6692 -178.1553 1.4008 0.506 -179.9379 178.3955 -1.9352 -0.2818 179.3875 -175.6641 -53.4472 62.2894 64.1291 -173.654 -57.9174 -54.5654 67.6515 -176.6119 122.7166 -57.503 -116.4177 63.3627 3.2025 -177.0171 -0.1629 179.8101 179.9349 -0.092 0.3773 -179.2636 -179.7282 0.6309 0.0218 -179.7832 -179.8721 0.323 -0.2882 -179.8436 179.7381 0.1827 0.1068 -179.8239 -179.9197 0.1496 -0.1647 -179.834 179.5083 -0.1611 -179.2116 -59.9225 61.6234 1.135 120.4241 -118.03 0.0335 -179.9693 179.8569 -0.1458 61.7517 -179.2177 -60.0067 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 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5.601741 5.253935 5.019645 3.771373 5.848845 2.537280 1.447411 3.837810 2.477613 4.266468 2.897075 0.000000 3.493924 3.102768 2.563947 3.938267 1.562973 6.724681 6.186923 6.037330 4.858514 4.695874 8.154632 7.229254 0.000000 6.960856 7.262481 6.619072 5.135353 7.391689 2.459929 2.815729 3.831671 4.248946 4.928409 1.402705 2.449324 8.899041 0.000000 6.630814 6.537489 6.274059 4.914473 7.070991 2.873999 2.443752 4.329625 3.743539 5.111476 2.480628 1.394849 8.509238 1.422073 0.000000 5.951016 7.003071 5.025828 3.833434 5.600232 2.644668 3.939120 1.525048 4.369161 2.479152 3.164579 5.176192 6.956127 4.563203 5.401757 0.000000 1.398849 1.253042 2.513940 3.041786 1.522482 5.243285 4.534380 4.974589 3.412986 3.973322 6.540816 5.367182 2.525691 7.074504 6.583783 6.135843 0.000000 7.346618 8.202676 6.925885 5.436043 7.603999 2.650705 3.949052 3.177512 5.157821 4.577178 1.524820 4.415315 9.115617 2.481887 3.827597 2.989670 7.643598 0.000000 5.781447 4.872800 5.224103 4.317803 6.011234 3.935171 2.587238 5.080581 2.926400 5.192040 4.415817 1.518952 7.207692 3.840026 2.524382 6.516875 5.337919 5.932232 0.000000 3.596523 3.708332 3.935459 5.147668 2.577465 7.741744 7.276423 7.019227 6.034421 5.753094 9.117935 8.291143 1.513841 9.876239 9.523215 7.810079 3.079113 10.003205 8.270597 0.000000 4.694964 5.060605 4.933797 6.146825 3.661874 8.700133 8.381749 7.818271 7.171288 6.548115 10.067097 9.481305 2.544696 10.929418 10.680448 8.411902 4.356327 10.824384 9.548589 1.356270 0.000000 4.403739 4.049991 1.107355 2.168037 2.165661 4.919563 4.581787 4.125036 3.362361 2.753389 6.361849 5.808765 2.719674 7.222709 7.002895 5.054608 3.453480 7.261224 6.105310 4.122262 4.877047 0.000000 3.987794 2.779903 1.105855 2.168284 2.175719 4.939919 4.094875 4.643135 2.670157 3.448924 6.357970 5.003044 2.775760 6.905275 6.347158 5.918936 2.728795 7.541913 4.895661 4.211483 5.311086 1.785923 0.000000 2.409521 3.319311 2.199888 2.806717 1.103543 5.110678 4.933281 4.265628 3.905073 3.064677 6.467133 6.158092 2.195381 7.373159 7.254468 5.032071 2.140309 7.252213 6.554084 2.793458 3.601699 2.535052 3.092975 0.000000 4.109293 3.059376 2.741230 2.148726 3.639160 3.497939 2.185984 3.944987 1.094468 3.411099 4.687343 2.678068 4.791859 4.866934 4.066451 5.462854 3.304323 6.105281 2.504558 5.979912 7.209530 3.662440 2.427837 4.291024 0.000000 4.477045 5.212606 2.740593 2.174540 3.298298 3.461717 3.918015 2.153032 3.404756 1.098165 4.731649 5.364400 4.469378 5.916608 6.188626 2.616131 4.266622 5.235434 6.255038 5.442546 6.039016 2.570609 3.772907 2.803514 4.309169 0.000000 4.388508 4.087959 2.721837 4.142273 2.178201 6.959922 6.552121 6.115101 5.236138 4.721987 8.405742 7.693473 1.106615 9.250253 8.952788 6.897471 3.468485 9.275320 7.769454 2.156098 2.663206 2.409510 3.033981 2.558446 5.279489 4.300961 0.000000 3.929603 2.818661 2.786897 4.215142 2.172379 7.049805 6.301866 6.543044 4.901602 5.222024 8.479120 7.187419 1.109421 9.084695 8.532073 7.612977 2.718991 9.568605 6.941695 2.160804 3.250504 3.067132 2.538874 3.088554 4.593798 5.162152 1.786337 0.000000 7.920934 8.299869 7.705308 6.213103 8.455389 3.452592 3.912135 4.730621 5.345220 5.920267 2.154313 3.427987 9.973722 1.096579 2.171945 5.230458 8.113473 2.624622 4.695934 10.921024 11.959188 8.287508 8.000993 8.393355 5.940830 6.863016 10.322522 10.173961 0.000000 7.405966 7.166042 7.178220 5.888103 7.956812 3.969852 3.445051 5.425866 4.634425 6.181026 3.457376 2.160876 9.355231 2.180021 1.096252 6.474090 7.352261 4.660893 2.724735 10.353579 11.554100 7.945661 7.142999 8.205717 4.771245 7.265243 9.848034 9.295387 2.484265 0.000000 5.924303 7.057852 4.858330 3.938978 5.320915 3.528105 4.651931 2.161699 4.781934 2.513082 4.235002 5.994314 6.535283 5.623496 6.371709 1.103319 6.078556 4.074305 7.232871 7.327200 7.780907 4.700192 5.847548 4.634490 5.844919 2.165445 6.352332 7.292673 6.325578 7.458835 0.000000 6.032839 7.355839 5.734785 4.521583 6.094080 2.998781 4.356225 2.199742 4.938423 3.237194 3.188445 5.466662 7.499697 4.548264 5.520658 1.103353 6.454708 2.718661 6.861463 8.199524 8.787876 5.877931 6.646176 5.433645 6.017574 3.397048 7.540467 8.201684 5.082323 6.549900 1.776355 0.000000 6.975478 7.859067 5.723423 4.504031 6.483600 3.007204 4.353197 2.198343 4.924300 3.221569 3.214936 5.467310 7.798584 4.570523 5.531795 1.104118 7.065364 2.769455 6.855147 8.743818 9.333921 5.658178 6.538539 5.988356 6.002072 3.374556 7.659635 8.402132 5.111206 6.561372 1.776781 1.778974 0.000000 7.023340 8.176142 6.999365 5.568940 7.469763 3.018483 4.369105 3.233022 5.453750 4.588033 2.199558 4.975578 8.984817 3.225292 4.500103 2.774610 7.497919 1.104171 6.474983 9.731929 10.483347 7.339802 7.724024 6.982948 6.440444 5.118815 9.168357 9.537367 3.383830 5.352860 3.768635 2.116426 2.821118 0.000000 8.202895 9.015640 7.912419 6.403890 8.597004 3.528981 4.656921 4.245547 5.974851 5.635615 2.159180 4.822278 10.123559 2.513915 3.935473 4.076598 8.534064 1.103501 6.295189 11.004571 11.858786 8.290744 8.464624 8.279092 6.842857 6.330038 10.321084 10.535371 2.173464 4.556147 5.148571 3.727469 3.768269 1.776273 0.000000 7.854664 8.646345 6.997493 5.557871 7.798207 3.010224 4.367517 3.209953 5.448017 4.568849 2.201270 4.982469 9.245626 3.239543 4.513635 2.728111 8.040010 1.103596 6.482079 10.204082 10.952390 7.170035 7.643543 7.425346 6.438477 5.093317 9.274583 9.723680 3.404016 5.370088 3.733178 2.710367 2.120280 1.779522 1.776439 0.000000 5.005090 4.006238 4.934079 4.218148 5.473444 4.304271 2.916698 5.296614 2.910464 5.226146 4.946040 2.189389 6.618844 4.504478 3.272793 6.767160 4.587345 6.451739 1.106689 7.559662 8.872068 5.926398 4.574555 6.065945 2.297433 6.237990 7.303219 6.322310 5.389140 3.507564 7.393946 7.054143 7.262737 6.836426 6.885720 7.066760 0.000000 6.149209 4.932672 4.979070 4.243146 5.959269 4.307286 2.925229 5.303709 2.932971 5.242447 4.940719 2.187142 7.017727 4.493032 3.260059 6.767363 5.467614 6.446231 1.106901 8.205191 9.469485 5.763491 4.487451 6.613109 2.331467 6.253712 7.486962 6.649487 5.374251 3.489084 7.401588 7.269071 7.035759 7.062752 6.872203 6.837940 1.778696 0.000000 6.681770 5.776037 6.324275 5.406234 7.076587 4.703790 3.495008 5.970505 4.012602 6.215242 4.898503 2.166572 8.256839 4.028529 2.607766 7.340273 6.315939 6.358173 1.103011 9.279716 10.575191 7.204057 5.964307 7.613763 3.596337 7.293544 8.847176 7.951526 4.682345 2.338481 8.132165 7.609996 7.610270 6.955320 6.542439 6.970029 1.784646 1.783667 0.000000 3.176446 3.324267 4.379728 5.447102 2.922466 7.878972 7.324614 7.308246 6.138969 6.138457 9.199036 8.211913 2.230115 9.851852 9.424953 8.176882 2.846732 10.140062 8.099598 1.100965 2.121453 4.800429 4.565103 3.193366 5.994303 5.976733 3.122661 2.587932 10.876303 10.189173 7.801478 8.464824 9.157963 9.841896 11.090190 10.454861 7.280214 8.132931 9.047112 0.000000 0.996929 2.392106 4.279659 4.287447 3.291431 5.561512 4.976176 5.516386 4.323199 4.918118 6.580273 5.562435 4.267058 6.974190 6.535430 6.557781 1.967294 7.598599 5.605622 4.285095 5.417925 5.234832 4.566408 3.397046 4.299191 5.317240 5.237871 4.528964 7.887982 7.198590 6.654396 6.551928 7.564707 7.287092 8.362211 8.218332 4.720966 6.086462 6.396654 3.660580 0.000000 5.168475 5.713860 5.928829 7.073677 4.560121 9.515100 9.217384 8.646469 8.052591 7.434829 10.840747 10.283552 3.542353 11.692139 11.453347 9.185391 5.038915 11.561732 10.339288 2.144764 1.095673 5.934374 6.304951 4.421104 8.081144 6.926532 3.756181 4.170300 12.699440 12.308103 8.548847 9.466862 10.146995 11.147977 12.579757 11.738186 9.600145 10.325977 11.336533 2.465754 5.787196 0.000000 5.391211 5.708683 4.999314 6.249071 3.964813 8.840952 8.612540 7.841888 7.395471 6.536341 10.225747 9.794277 2.812087 11.168380 10.988354 8.329472 4.957920 10.914115 9.935447 2.145449 1.097578 4.696981 5.430560 3.839543 7.506906 5.892497 2.470225 3.563117 12.201024 11.906330 7.600481 8.790044 9.180239 10.600156 11.980266 10.931546 9.354549 9.778156 10.996183 3.111017 6.205638 1.867707 0.000000 0.5627705 0.1623364 0.1389112 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 73660 LenC2= 12642 LenP2D= 39829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.58D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -886.024079880858 -886.127698945067 -0.103619064208 -886.362482114953 -0.234783169886 -885.223634724832 1.138847390121 -886.342403294874 -1.118768570042 -886.476000864135 -0.133597569261 -886.476274429502 -0.000273565367 -886.476660530806 -0.000386101304 -886.476683609150 -0.000023078344 -886.476738513634 -0.000054904484 -886.476742871067 -0.000004357433 -886.476740119417 0.000002751650 -886.476744000500 -0.000003881083 -886.476744118533 -0.000000118033 -886.476744122424 -0.000000003891 -886.476744122497 -0.000000000072 -886.476744122567 -0.000000000071 -886.476744122594 -0.000000000026 -886.476744123 18 8.829868253998e+02 -5.294346254556e+03 1.909467950779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215232 IEndB= 215232 NGot= 402653184 MDV= 402519363 LenX= 402519363 LenY= 402454406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.42941028e-02 -5.07331924e-01 2.62116166e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003322572 -0.010593709 0.029117346 -0.009888870 0.053490943 -0.043205251 0.001607858 0.000656622 -0.011796348 0.009966532 -0.009000997 -0.007703492 -0.004263205 -0.007512611 -0.002512637 -0.003337498 -0.005664412 0.001641840 0.004911480 0.015588489 -0.002309871 -0.006679892 -0.005648456 0.003372124 -0.010172835 0.013365239 0.001254513 0.007690379 0.008992518 -0.002591824 -0.000192997 -0.009503714 0.000909593 0.009278869 0.001124653 -0.002636484 0.003252287 -0.000859783 -0.011153235 -0.004267999 0.013060165 -0.000166115 -0.012168598 -0.001461217 0.004085242 -0.004229642 -0.012875883 0.002606101 0.005866233 -0.043078598 0.030564606 -0.008320567 -0.010061464 0.003530496 0.005817400 0.008325867 -0.001839023 -0.013730541 0.005794215 0.002036222 0.021438060 -0.006866140 0.006654388 0.000727580 -0.000492539 0.003578332 0.000755185 -0.000567933 0.004478036 0.003278026 0.009338047 -0.006809929 0.000351636 -0.000266819 -0.001532935 0.001599722 -0.005455834 -0.000430914 -0.001194122 0.001324633 0.002023648 -0.003637284 0.000167317 0.000836948 -0.004179598 -0.002811113 0.001580646 -0.000750523 0.005274070 -0.000282777 0.004952730 0.000414018 -0.001572551 -0.000936567 -0.003040599 0.000489959 -0.000906887 -0.003105047 0.000822149 -0.001762017 -0.002967359 0.000979711 -0.002272072 0.004571794 0.000216939 -0.001850701 -0.002928660 0.000700534 0.004234772 0.001251448 0.000727192 0.003050541 0.000846662 -0.004227372 -0.004363384 0.001129283 0.001204279 0.002399891 0.000271378 0.003477020 -0.000132877 0.002383495 -0.003882160 0.004335600 0.001424789 0.011270127 0.000401321 -0.004032758 -0.013505073 0.053490943 0.009922754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -886.494245755948 -886.494270647315 -0.000024891367 -886.494270461313 0.000000186002 -886.494301082141 -0.000030620829 -886.494305212498 -0.000004130356 -886.494302389152 0.000002823346 -886.494305642667 -0.000003253515 -886.494305763147 -0.000000120479 -886.494305764856 -0.000000001709 -886.494305764933 -0.000000000077 -886.494305764982 -0.000000000049 -886.494305765003 -0.000000000020 -886.494305765 12 8.819170023514e+02 -5.255049469756e+03 1.890432047675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215232 IEndB= 215232 NGot= 402653184 MDV= 402519363 LenX= 402519363 LenY= 402454406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811775 -18.766747 -10.036017 -9.927185 -9.914951 -9.913889 -9.911212 -9.910268 -9.909135 -9.908274 -9.908214 -9.907908 -9.906808 -9.895083 -9.895044 -9.894033 -9.893568 -9.892244 -9.889759 -9.888585 -9.886347 -1.016903 -0.935825 -0.790897 -0.761327 -0.742429 -0.722119 -0.703248 -0.681045 -0.667210 -0.647202 -0.616651 -0.614700 -0.607856 -0.582783 -0.550177 -0.541806 -0.515084 -0.500024 -0.493226 -0.461201 -0.450156 -0.437017 -0.433793 -0.422809 -0.411724 -0.406458 -0.396542 -0.385671 -0.377874 -0.373232 -0.370204 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15.952960 15.956799 15.954052 15.954201 15.952126 15.955408 15.955544 15.955620 2.510603 2.854633 1.457874 1.436954 1.479915 1.479739 1.504723 1.537108 1.617632 1.367318 1.478056 1.530750 1.656907 1.532897 1.436615 1.564026 1.625314 1.314665 1.399181 1.249720 1.348843 1.227917 1.203393 1.283069 2.056481 1.330067 1.241445 0.874370 1.310297 1.361783 1.394066 0.926424 1.165435 1.456361 1.133934 1.354526 1.327736 1.303686 1.526330 1.311786 1.217946 1.260815 1.191241 1.425607 1.313115 1.331912 1.519904 1.726402 2.047865 1.229193 2.305094 1.165900 1.214841 1.205545 1.249639 1.491745 2.219328 1.410543 1.345432 1.474576 1.552614 1.538945 1.058529 1.135506 1.160872 1.102968 1.090582 1.333391 1.179732 1.295232 1.323200 1.121342 1.185626 1.037255 1.603334 1.304229 1.184797 1.342422 1.145051 1.394498 1.204896 1.169628 1.218181 1.297425 1.139760 1.322897 1.241181 1.418007 1.285528 1.102459 1.062299 1.415518 1.261891 1.257358 1.303944 1.552392 1.428876 1.397447 1.431028 1.261333 1.549668 1.535177 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57.406202 57.395231 57.409430 57.411751 57.409993 57.409009 57.403606 57.403254 57.394731 57.388091 57.386638 57.398655 57.394855 57.400641 57.397194 57.398344 57.393370 57.381574 105.852624 105.841055 8.819170023514D+02 PT7922.400S 2018-03-27T01:29:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.422310 -0.211257 -0.663417 0.574931 -0.125787 0.079567 0.224036 0.396240 -0.641445 -0.724146 0.402895 0.315312 -0.508973 -0.498045 -0.490966 -0.858250 0.161395 -0.852704 -0.857361 -0.022049 -0.624944 0.212062 0.239865 0.270545 0.285073 0.245095 0.226837 0.235554 0.231623 0.238301 0.247502 0.222405 0.222591 0.220449 0.245034 0.220343 0.238276 0.235187 0.239043 0.258837 0.372523 0.220587 0.219545 0.00000 -9.91389 -9.91121 -9.91027 -9.90914 -9.90827 -9.90821 -9.90791 -9.90681 -9.89508 -9.89504 -9.89403 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7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13239 0.85932 0.95740 0.88941 1.24284 1.16937 1.02627 0.49174 0.38877 0.24744 1.13253 0.85915 0.97587 0.85289 1.03475 1.07679 1.26455 0.38604 0.21919 0.44493 1.17426 0.81410 0.71953 0.72090 0.86242 0.94623 0.86687 0.09044 0.28512 0.15257 1.17437 0.81386 0.75237 0.40046 0.89114 0.92365 0.77769 -0.13060 -0.32216 0.14771 1.17434 0.81405 0.73027 0.57913 0.86099 0.88306 0.87972 0.01997 0.12653 0.06444 1.17436 0.81376 0.74489 0.54080 0.89573 0.89879 0.79752 -0.02906 -0.11957 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123 C1[X(C19H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:21,19,18,16,20,13,15,14,10,3,9,12,11,8,4,5,7,6,17,1,2/CRV:1.3,5.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,21.1/rA:43OO1CC3CC3C3C3C3C3C3C3CC3C3CC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s6;s6;s4s7;s4s8;s6;s7;s5;s11;s12s14;s8;s1s2s5;s11;s12;s13;s20;s3;s3;s5;s9;s10;s13;s13;s14;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s20;s1;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16215.inp" -scrdir="/scratch/" chk=000283764-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000283764 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000046 0.070871 0.026328 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.868665e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1596.2061375639 254 592 254 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:21,19,18,16,20,13,15,14,10,3,9,12,11,8,4,5,7,6,17,1,2/CRV:1.3,5.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,21.1/rA:43OO1CC3CC3C3C3C3C3C3C3CC3C3CC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s6;s6;s4s7;s4s8;s6;s7;s5;s11;s12s14;s8;s1s2s5;s11;s12;s13;s20;s3;s3;s5;s9;s10;s13;s13;s14;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s20;s1;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318768 0.000000 3.535773 3.043681 0.000000 3.660435 3.584320 1.519866 0.000000 2.426861 2.474635 1.563788 2.577522 0.000000 5.245496 5.702745 4.426345 2.907071 5.224100 0.000000 4.780473 4.709117 3.872703 2.472081 4.745231 1.464502 0.000000 4.967129 5.696279 3.869325 2.490844 4.593747 1.458757 2.494705 0.000000 3.992541 3.557629 2.544397 1.393769 3.509933 2.511244 1.433345 2.850522 0.000000 4.211073 4.765071 2.558428 1.426797 3.327046 2.472365 2.819889 1.402799 2.416306 0.000000 6.389579 6.949072 5.881413 4.361939 6.634464 1.457106 2.502927 2.585683 3.821011 3.839289 0.000000 5.601741 5.253936 5.019645 3.771373 5.848846 2.537279 1.447411 3.837810 2.477613 4.266468 2.897074 0.000000 3.493924 3.102767 2.563947 3.938266 1.562973 6.724680 6.186922 6.037330 4.858513 4.695874 8.154631 7.229254 0.000000 6.960856 7.262481 6.619071 5.135354 7.391689 2.459929 2.815729 3.831671 4.248947 4.928409 1.402705 2.449324 8.899041 0.000000 6.630814 6.537489 6.274058 4.914473 7.070991 2.873999 2.443752 4.329625 3.743539 5.111476 2.480628 1.394849 8.509238 1.422074 0.000000 5.951016 7.003071 5.025827 3.833435 5.600231 2.644668 3.939119 1.525047 4.369160 2.479152 3.164579 5.176192 6.956126 4.563202 5.401756 0.000000 1.398848 1.253043 2.513940 3.041785 1.522482 5.243284 4.534380 4.974589 3.412986 3.973322 6.540816 5.367182 2.525690 7.074505 6.583783 6.135843 0.000000 7.346618 8.202676 6.925885 5.436043 7.603998 2.650705 3.949052 3.177512 5.157821 4.577178 1.524820 4.415315 9.115617 2.481886 3.827597 2.989670 7.643598 0.000000 5.781448 4.872801 5.224103 4.317803 6.011235 3.935171 2.587239 5.080581 2.926401 5.192040 4.415816 1.518953 7.207692 3.840026 2.524381 6.516875 5.337920 5.932232 0.000000 3.596524 3.708331 3.935460 5.147668 2.577465 7.741744 7.276423 7.019227 6.034420 5.753094 9.117935 8.291143 1.513841 9.876239 9.523215 7.810079 3.079113 10.003205 8.270598 0.000000 4.694964 5.060605 4.933797 6.146825 3.661874 8.700134 8.381749 7.818271 7.171288 6.548115 10.067098 9.481306 2.544696 10.929418 10.680448 8.411902 4.356327 10.824384 9.548590 1.356270 0.000000 4.403740 4.049992 1.107356 2.168037 2.165662 4.919563 4.581787 4.125036 3.362361 2.753389 6.361848 5.808765 2.719675 7.222709 7.002894 5.054607 3.453480 7.261224 6.105310 4.122263 4.877048 0.000000 3.987793 2.779902 1.105856 2.168283 2.175719 4.939919 4.094874 4.643135 2.670156 3.448924 6.357969 5.003043 2.775761 6.905275 6.347157 5.918935 2.728795 7.541912 4.895661 4.211483 5.311087 1.785924 0.000000 2.409521 3.319311 2.199888 2.806716 1.103542 5.110677 4.933281 4.265628 3.905072 3.064677 6.467133 6.158092 2.195380 7.373159 7.254467 5.032071 2.140309 7.252213 6.554084 2.793458 3.601700 2.535052 3.092975 0.000000 4.109294 3.059376 2.741230 2.148725 3.639161 3.497939 2.185983 3.944987 1.094468 3.411099 4.687343 2.678068 4.791859 4.866934 4.066450 5.462853 3.304324 6.105280 2.504558 5.979913 7.209531 3.662440 2.427837 4.291024 0.000000 4.477045 5.212607 2.740593 2.174541 3.298298 3.461717 3.918015 2.153032 3.404756 1.098165 4.731650 5.364400 4.469378 5.916608 6.188626 2.616131 4.266622 5.235434 6.255039 5.442546 6.039016 2.570609 3.772907 2.803514 4.309169 0.000000 4.388507 4.087959 2.721837 4.142273 2.178200 6.959921 6.552120 6.115100 5.236138 4.721986 8.405741 7.693473 1.106616 9.250253 8.952787 6.897470 3.468485 9.275319 7.769454 2.156098 2.663206 2.409510 3.033982 2.558445 5.279489 4.300960 0.000000 3.929602 2.818660 2.786897 4.215141 2.172379 7.049805 6.301865 6.543044 4.901602 5.222024 8.479119 7.187419 1.109421 9.084694 8.532072 7.612976 2.718990 9.568604 6.941695 2.160804 3.250505 3.067132 2.538874 3.088553 4.593798 5.162152 1.786338 0.000000 7.920935 8.299870 7.705308 6.213104 8.455389 3.452593 3.912136 4.730622 5.345221 5.920267 2.154314 3.427987 9.973722 1.096579 2.171945 5.230458 8.113474 2.624622 4.695934 10.921025 11.959189 8.287508 8.000993 8.393356 5.940830 6.863016 10.322522 10.173961 0.000000 7.405966 7.166042 7.178219 5.888103 7.956811 3.969851 3.445051 5.425866 4.634425 6.181026 3.457376 2.160876 9.355231 2.180021 1.096252 6.474089 7.352261 4.660892 2.724735 10.353579 11.554100 7.945661 7.142998 8.205716 4.771245 7.265243 9.848033 9.295386 2.484264 0.000000 5.924304 7.057853 4.858330 3.938978 5.320915 3.528105 4.651932 2.161699 4.781934 2.513082 4.235002 5.994314 6.535284 5.623495 6.371709 1.103319 6.078556 4.074304 7.232872 7.327201 7.780907 4.700192 5.847548 4.634491 5.844919 2.165446 6.352332 7.292673 6.325578 7.458835 0.000000 6.032840 7.355840 5.734785 4.521584 6.094080 2.998782 4.356226 2.199742 4.938423 3.237195 3.188446 5.466662 7.499697 4.548265 5.520658 1.103354 6.454709 2.718661 6.861464 8.199524 8.787876 5.877931 6.646176 5.433646 6.017575 3.397048 7.540466 8.201685 5.082324 6.549900 1.776355 0.000000 6.975478 7.859067 5.723423 4.504032 6.483600 3.007205 4.353197 2.198343 4.924300 3.221569 3.214937 5.467310 7.798584 4.570523 5.531796 1.104118 7.065364 2.769455 6.855147 8.743818 9.333920 5.658178 6.538538 5.988356 6.002072 3.374556 7.659634 8.402132 5.111207 6.561372 1.776780 1.778974 0.000000 7.023340 8.176143 6.999365 5.568941 7.469763 3.018483 4.369106 3.233022 5.453750 4.588033 2.199558 4.975578 8.984817 3.225292 4.500104 2.774610 7.497919 1.104172 6.474984 9.731929 10.483347 7.339802 7.724024 6.982949 6.440444 5.118816 9.168356 9.537366 3.383830 5.352860 3.768634 2.116427 2.821119 0.000000 8.202895 9.015641 7.912419 6.403891 8.597004 3.528981 4.656922 4.245547 5.974851 5.635615 2.159181 4.822278 10.123559 2.513915 3.935473 4.076599 8.534064 1.103501 6.295189 11.004571 11.858786 8.290744 8.464623 8.279092 6.842857 6.330039 10.321083 10.535371 2.173464 4.556147 5.148570 3.727470 3.768269 1.776273 0.000000 7.854664 8.646346 6.997493 5.557871 7.798207 3.010224 4.367518 3.209953 5.448017 4.568849 2.201271 4.982469 9.245627 3.239543 4.513636 2.728111 8.040011 1.103596 6.482080 10.204082 10.952391 7.170035 7.643543 7.425347 6.438477 5.093317 9.274583 9.723681 3.404017 5.370088 3.733178 2.710367 2.120280 1.779523 1.776439 0.000000 5.005089 4.006238 4.934079 4.218148 5.473444 4.304272 2.916699 5.296614 2.910465 5.226146 4.946040 2.189390 6.618844 4.504479 3.272793 6.767160 4.587346 6.451740 1.106690 7.559662 8.872068 5.926399 4.574555 6.065944 2.297433 6.237990 7.303219 6.322309 5.389141 3.507564 7.393946 7.054144 7.262738 6.836427 6.885720 7.066761 0.000000 6.149209 4.932673 4.979070 4.243146 5.959270 4.307286 2.925229 5.303709 2.932971 5.242447 4.940719 2.187142 7.017727 4.493033 3.260059 6.767362 5.467615 6.446230 1.106901 8.205192 9.469485 5.763492 4.487450 6.613109 2.331467 6.253713 7.486962 6.649487 5.374251 3.489084 7.401588 7.269071 7.035759 7.062752 6.872203 6.837940 1.778697 0.000000 6.681770 5.776037 6.324274 5.406234 7.076587 4.703789 3.495007 5.970505 4.012602 6.215242 4.898503 2.166572 8.256839 4.028530 2.607766 7.340273 6.315939 6.358173 1.103011 9.279716 10.575191 7.204057 5.964306 7.613763 3.596337 7.293544 8.847175 7.951526 4.682345 2.338481 8.132165 7.609997 7.610270 6.955320 6.542439 6.970029 1.784646 1.783667 0.000000 3.176445 3.324266 4.379727 5.447102 2.922466 7.878972 7.324613 7.308246 6.138969 6.138457 9.199036 8.211912 2.230115 9.851851 9.424952 8.176881 2.846731 10.140062 8.099599 1.100965 2.121453 4.800430 4.565103 3.193366 5.994304 5.976732 3.122661 2.587932 10.876303 10.189172 7.801478 8.464824 9.157962 9.841895 11.090190 10.454861 7.280213 8.132931 9.047111 0.000000 0.996930 2.392106 4.279659 4.287447 3.291432 5.561512 4.976176 5.516386 4.323199 4.918117 6.580273 5.562435 4.267058 6.974190 6.535430 6.557781 1.967294 7.598599 5.605622 4.285095 5.417925 5.234832 4.566407 3.397046 4.299191 5.317240 5.237871 4.528964 7.887982 7.198589 6.654396 6.551928 7.564707 7.287091 8.362211 8.218332 4.720965 6.086462 6.396653 3.660580 0.000000 5.168474 5.713860 5.928829 7.073677 4.560121 9.515100 9.217383 8.646469 8.052590 7.434829 10.840746 10.283552 3.542353 11.692139 11.453347 9.185390 5.038914 11.561731 10.339288 2.144764 1.095672 5.934374 6.304951 4.421104 8.081144 6.926532 3.756181 4.170300 12.699440 12.308103 8.548847 9.466862 10.146994 11.147977 12.579757 11.738186 9.600144 10.325977 11.336532 2.465754 5.787196 0.000000 5.391211 5.708682 4.999314 6.249071 3.964813 8.840952 8.612540 7.841888 7.395471 6.536341 10.225748 9.794277 2.812087 11.168381 10.988354 8.329472 4.957919 10.914115 9.935447 2.145449 1.097578 4.696981 5.430561 3.839544 7.506906 5.892497 2.470225 3.563118 12.201025 11.906330 7.600482 8.790045 9.180239 10.600157 11.980266 10.931546 9.354549 9.778157 10.996183 3.111017 6.205639 1.867707 0.000000 C19H22O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:21,19,18,16,20,13,15,14,10,3,9,12,11,8,4,5,7,6,17,1,2/CRV:1.3,5.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,21.1/rA:43OO1CC3CC3C3C3C3C3C3C3CC3C3CC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s6;s6;s4s7;s4s8;s6;s7;s5;s11;s12s14;s8;s1s2s5;s11;s12;s13;s20;s3;s3;s5;s9;s10;s13;s13;s14;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s20;s1;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5627706 0.1623364 0.1389112 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 73660 LenC2= 12642 LenP2D= 39829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.58D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -886.062874055909 -886.125294232997 -0.062420177088 -886.338594860132 -0.213300627135 -885.365217726162 0.973377133970 -886.399177736874 -1.033960010712 -886.492882058593 -0.093704321719 -886.493841764444 -0.000959705851 -886.494178339383 -0.000336574939 -886.494216886078 -0.000038546694 -886.494225773370 -0.000008887292 -886.494284819050 -0.000059045681 -886.494290257856 -0.000005438805 -886.494287112256 0.000003145599 -886.494290705615 -0.000003593359 -886.494290850369 -0.000000144754 -886.494290852392 -0.000000002023 -886.494290852457 -0.000000000065 -886.494290852488 -0.000000000030 -886.494290852504 -0.000000000016 -886.494290853 19 8.819170922292e+02 -5.255049480695e+03 1.890431960049e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215656 IEndB= 215656 NGot= 402653184 MDV= 402518939 LenX= 402518939 LenY= 402453982 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652496 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 5.62D+02 1.40D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.92D+02 2.59D+00. 129 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 6.96D-01 6.71D-02. 129 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 1.60D-04 1.32D-03. 74 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 1.71D-08 1.05D-05. 9 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 2.30D-12 1.32D-07. 2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 2.21D-15 4.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 601 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.439 -22.424 230.697 -26.775 -3.062 139.357 491.163 -55.325 476.365 -76.793 -16.935 245.517 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6188.100S 2018-03-27T02:18:28.000+02:00 -18.81177 -18.76674 -10.03601 -9.92718 -9.91495 -9.91388 -9.91122 -9.91027 -9.90914 -9.90828 -9.90821 -9.90792 -9.90681 -9.89509 -9.89505 -9.89404 -9.89357 -9.89224 -9.88975 -9.88858 -9.88635 -1.01690 -0.93582 -0.79090 -0.76133 -0.74243 -0.72212 -0.70325 -0.68105 -0.66721 -0.64720 -0.61665 -0.61470 -0.60785 -0.58279 -0.55017 -0.54181 -0.51508 -0.50002 -0.49323 -0.46120 -0.45016 -0.43702 -0.43379 -0.42281 -0.41172 -0.40646 -0.39654 -0.38567 -0.37788 -0.37323 -0.37020 -0.36717 -0.35916 -0.35771 -0.35403 -0.35102 -0.34530 -0.33989 -0.33466 -0.33314 -0.32595 -0.31762 -0.31513 -0.31357 -0.30134 -0.29766 -0.28057 -0.27929 -0.27471 -0.27032 -0.23380 -0.23279 -0.22842 -0.21138 -0.17828 -0.06066 -0.05328 -0.03828 -0.02549 0.00170 0.03906 0.05088 0.07811 0.08419 0.09512 0.10043 0.10716 0.11080 0.11555 0.11925 0.12436 0.12709 0.13133 0.13400 0.14004 0.14169 0.14788 0.15012 0.15356 0.16297 0.16572 0.16805 0.16948 0.17439 0.17875 0.17987 0.18812 0.19834 0.20238 0.21028 0.21265 0.22120 0.22838 0.23909 0.23963 0.24679 0.25188 0.25918 0.26103 0.26423 0.27742 0.28048 0.29217 0.29423 0.29762 0.30140 0.30470 0.30714 0.31447 0.31789 0.32876 0.33170 0.34106 0.34462 0.34858 0.35476 0.35913 0.36463 0.36897 0.38002 0.38179 0.38479 0.38616 0.38889 0.39450 0.40219 0.40802 0.42486 0.43128 0.43555 0.44209 0.44717 0.45612 0.46079 0.46526 0.46970 0.47682 0.48449 0.49142 0.50731 0.51552 0.52518 0.53077 0.54331 0.55000 0.55619 0.56192 0.58098 0.58367 0.59478 0.60673 0.61125 0.62891 0.64109 0.64427 0.66548 0.67099 0.69092 0.71631 0.71718 0.73177 0.74250 0.78299 0.81118 0.81586 0.83044 0.84048 0.84990 0.86893 0.87513 0.88392 0.89287 0.90247 0.93188 0.95219 0.96439 0.98105 0.99466 1.00020 1.01394 1.02963 1.04066 1.04260 1.05757 1.07271 1.07947 1.08749 1.09014 1.09910 1.10404 1.13088 1.14555 1.18111 1.18489 1.18893 1.19745 1.20130 1.21839 1.22665 1.23971 1.24324 1.25353 1.29859 1.34471 1.38127 1.39595 1.43762 1.44231 1.45422 1.48781 1.65183 1.72527 22.30456 22.39622 22.45359 22.51955 22.57305 22.59255 22.60970 22.62737 22.63963 22.65532 22.66012 22.67149 22.67845 22.69729 22.71886 22.72959 22.77141 22.81081 22.82531 41.46911 41.54608 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.404960 -0.246737 -0.632661 0.571475 -0.132424 0.102753 0.224192 0.354930 -0.646745 -0.670797 0.360965 0.291637 -0.499399 -0.464853 -0.469591 -0.839118 0.161492 -0.833800 -0.840500 -0.010093 -0.602800 0.216537 0.235130 0.275111 0.266651 0.229498 0.211125 0.229397 0.221923 0.231519 0.239281 0.225163 0.223755 0.222940 0.236810 0.223343 0.238276 0.232567 0.235336 0.225225 0.373328 0.218394 0.215721 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C C C C C C C C C C C -0.031632 -0.246737 -0.180994 0.571475 0.142687 0.102753 0.224192 0.354930 -0.380094 -0.441299 0.360965 0.291637 -0.058877 -0.242930 -0.238073 -0.150920 0.161492 -0.150707 -0.134320 0.215133 -0.168684 0.00000 -1.30978158e-01 -6.16144261e-01 1.26407164e-01 2.87439287e+02 -2.24242354e+01 2.30697293e+02 -2.67754149e+01 -3.06168466e+00 1.39357249e+02 -8.7796 -0.0005 -0.0003 0.0004 3.6475 4.8180 17.9534 25.2450 32.3281 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8171 25.2073 32.2212 40.4009 52.1015 59.0537 86.6531 101.4186 120.1219 140.7029 157.3973 182.0131 204.1656 211.5135 223.3102 265.2760 282.5366 308.8175 314.8175 336.5852 350.2994 351.4202 352.7692 413.3065 444.0358 459.8263 474.8507 484.7474 509.9621 547.0364 572.4456 582.5223 588.3576 604.9173 613.8124 648.6619 670.3943 702.8600 734.6756 743.7360 758.5632 804.7671 829.2458 869.6283 885.7178 894.7646 910.9516 931.2013 944.1057 945.7322 955.0423 975.8345 987.8427 1000.8407 1013.5539 1021.0722 1026.6168 1029.9019 1036.3632 1045.8689 1049.4572 1057.9429 1068.2228 1125.2978 1132.8739 1170.8460 1177.2559 1210.7103 1223.3923 1247.7430 1252.9588 1257.3057 1263.6132 1282.1431 1289.8278 1311.4871 1321.2456 1352.6470 1373.3012 1378.9591 1380.9217 1391.4490 1400.3453 1408.4930 1414.6049 1426.7760 1452.3969 1456.8066 1462.7667 1468.4682 1471.0754 1472.9151 1481.6698 1495.0922 1505.1713 1525.7905 1598.1951 1608.9278 1627.8376 1652.5978 1660.0333 2971.0560 2973.8799 2985.4066 2988.1054 2993.7288 3037.0690 3045.1848 3046.1122 3064.6588 3068.9724 3076.0852 3082.0830 3083.3817 3083.7550 3084.7763 3094.7691 3105.5264 3115.1769 3139.2365 3151.8885 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